N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide

C23H33FN4OS — CID 5134362

IUPACN-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide
SMILESCCCCCCCC(=O)NCC1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C23H33FN4OS/c1-2-3-4-5-6-7-22(29)25-17-19-12-14-28(15-13-19)23-26-21(27-30-23)16-18-8-10-20(24)11-9-18/h8-11,19H,2-7,12-17H2,1H3,(H,25,29)
InChIKeyLJTLQQBEHGYELM-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.96
Rot. Bonds11

About N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide

N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide (PubChem CID 5134362) has the molecular formula C23H33FN4OS and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide.

Molecular Properties

Compound NameN-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide
PubChem CID5134362
Molecular FormulaC23H33FN4OS
Molecular Weight432.61 g/mol
Exact Mass432.24
IUPAC NameN-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide
SMILESCCCCCCCC(=O)NCC1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C23H33FN4OS/c1-2-3-4-5-6-7-22(29)25-17-19-12-14-28(15-13-19)23-26-21(27-30-23)16-18-8-10-20(24)11-9-18/h8-11,19H,2-7,12-17H2,1H3,(H,25,29)
InChIKeyLJTLQQBEHGYELM-UHFFFAOYSA-N
XLogP4.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-piperidinecarboxamide
CID 2960085
2-(2-Fluorophenyl)-1-(4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl)ethanone
CID 54580237
N-[(4-fluorophenyl)methyl]-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetamide
CID 71983386
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3939912
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide
CID 3406711
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3419811
N-(3,3-diphenylpropyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3428063
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-phenylsulfanylacetamide
CID 3515346
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide
CID 3999439
N-[5-(diethylamino)pentan-2-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 4202557
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide
CID 4261699
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-pentylacetamide
CID 4326975

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide?
The IUPAC name of N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide (CID 5134362) is N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide.
What is the SMILES notation for N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide?
The canonical SMILES for N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide is CCCCCCCC(=O)NCC1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide?
The InChIKey is LJTLQQBEHGYELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4OS/c1-2-3-4-5-6-7-22(29)25-17-19-12-14-28(15-13-19)23-26-21(27-30-23)16-18-8-10-20(24)11-9-18/h8-11,19H,2-7,12-17H2,1H3,(H,25,29).
What are the key properties of N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide?
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide has a molecular weight of 432.61 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]octanamide is sourced from PubChem (CID 5134362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).